N-{7-[(1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl}-1,2,3,4-tetrahydroacridin-9-amine dihydrochloride

• ChemBase ID: 131819
• Molecular Formular: C33H42Cl2N4
• Molecular Mass: 565.61938
• Monoisotopic Mass: 564.27865272
• SMILES: c1ccc2c(c1)c(c1c(n2)CCCC1)NCCCCCCCNc1c2ccccc2nc2c1CCCC2.Cl.Cl
• Canonical SMILES: C(CCCNc1c2CCCCc2nc2c1cccc2)CCCNc1c2CCCCc2nc2c1cccc2.Cl.Cl
• InChI: InChI=1S/C33H40N4.2ClH/c1(2-12-22-34-32-24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)3-13-23-35-33-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33;;/h4,6,8,10,14,16,18,20H,1-3,5,7,9,11-13,15,17,19,21-23H2,(H,34,36)(H,35,37);2*1H
• InChIKey: RHKXINFBJWDTSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{7-[(1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl}-1,2,3,4-tetrahydroacridin-9-amine dihydrochloride
• IUPAC Traditional name: N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]-1,2,3,4-tetrahydroacridin-9-amine dihydrochloride
• Synonyms: heptylene-bis(tacrine) dihydrochloride; heptylene-bis(THA) dihydrochloride; 9-Amino-1,2,3,4-tetrahydroacridine bis 1,7-heptylene dihydrochloride

Database IDs

• CAS Number: 224445-12-9
• MDL Number: MFCD08062163
• PubChem SID: 24890669; 162226096
• PubChem CID: 9959612

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.005838
• LogD (pH = 7.4): 4.926837
• Log P: 7.599201
• Molar Refractivity: 155.807 cm^3
• Polarizability: 61.4418 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: >10 mg/mL
• Apperance: white solid

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-36-45
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: >97%

DETAILS

Sigma Aldrich - A256

Caution
Extremely hygroscopic; store desiccated
Legal Information
Sold under exclusive license from Mayo Foundation for Medical Education and Research.